388 lines
43 KiB
Plaintext
388 lines
43 KiB
Plaintext
# Displaced_A15.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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1 64 -753.4390372 -754.220443 0.01220946581 7.735924624 8.398670477 0.1147148643
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2 64 -752.9893806 -753.865255 0.01368553757 8.849199814 9.134430545 0.1287092095
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3 64 -753.3208522 -754.0221 0.01095699628 8.32244869 9.017261102 0.1154364653
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4 64 -753.595548 -754.279613 0.01068851582 7.708631396 8.381725092 0.1057752425
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5 64 -753.0525449 -753.777209 0.01132287715 8.902153447 9.478314477 0.1190324516
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6 64 -753.3492631 -754.048643 0.01092781072 7.810233094 8.465317938 0.1127419114
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7 64 -753.6490826 -754.317603 0.01044563072 7.44480743 8.127690491 0.1022683448
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8 64 -753.3275352 -753.969161 0.01002540377 8.52920113 9.425464952 0.1063730303
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9 64 -753.3951655 -754.141988 0.01166910171 8.169917992 8.821346913 0.1139580361
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# Displaced_BCC.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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10 54 -631.7256314 -631.019667 0.01307341494 15.43137977 16.625876 0.2644440995
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11 54 -632.2717821 -631.719595 0.01022568655 14.52022766 15.58666626 0.2234292008
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12 54 -631.9433982 -631.386255 0.01031746658 15.21474244 15.92378883 0.2259657454
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13 54 -633.0715327 -632.575826 0.009179753765 13.38722263 14.55977162 0.2046860573
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14 54 -630.8934957 -630.450212 0.008208957351 16.55208944 16.96340726 0.236341132
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15 54 -632.0720278 -631.669379 0.007456459458 15.24354475 16.05757315 0.2277553212
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16 54 -632.8026455 -632.431277 0.006877194883 14.21146643 14.69810718 0.202513842
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17 54 -631.680209 -630.960068 0.01333594442 14.71234155 15.99073148 0.2281495622
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18 54 -625.0384777 -623.378198 0.03074591961 23.40214754 24.67640432 0.3498682766
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# Displaced_FCC.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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19 48 -555.9699048 -555.899463 0.001467537819 6.076723565 6.084617063 0.07097225533
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20 48 -555.9513725 -555.922478 0.000601969739 6.276808111 6.297071211 0.0930400776
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21 48 -555.8352575 -555.800269 0.0007289280832 6.149373534 6.021098636 0.08156835087
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22 48 -556.2646335 -556.196151 0.001426719481 5.06197195 5.127955094 0.08671676175
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23 48 -555.6280534 -555.488929 0.002898424274 6.842691153 7.050223459 0.08140861878
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24 48 -556.1096233 -556.027926 0.001702026494 5.657586162 5.611881174 0.07972132596
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25 48 -556.0586145 -555.968399 0.001879490384 5.876517219 5.979217189 0.07481336528
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26 48 -556.0087786 -556.047132 0.0007990282838 5.749737368 5.544452585 0.08230729052
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27 48 -555.8257619 -555.747848 0.001623206925 6.360724173 6.47892568 0.09531889945
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# Elastic_BCC.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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28 2 -23.68355043 -23.689367 0.002908287131 0.0006476690655 0.0006222748589 7.473204314e-06
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29 2 -23.68283125 -23.689888 0.003528374571 0.000643276149 0.0006166052222 7.127121762e-06
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30 2 -23.68295261 -23.689996 0.00352169301 0.0009101925777 0.0008810425642 1.13715733e-05
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31 2 -23.68109879 -23.690957 0.004929107268 1.042565946e-06 0 4.159514933e-07
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32 2 -23.67921706 -23.690521 0.005651971464 0.0006251577956 0.0005982273815 7.343258081e-06
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33 2 -23.67787458 -23.69038 0.006252708311 0.0006209549873 0.0005925723585 7.867521623e-06
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34 2 -23.68417046 -23.689202 0.002515770615 0.0006510533206 0.0006279363025 6.902840555e-06
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35 2 -23.68171423 -23.690482 0.004383886431 0.0009007679092 0.0008640138888 1.28300882e-05
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36 2 -23.68302843 -23.689902 0.003436785308 0.0006422803192 0.0006152154094 8.366794319e-06
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37 2 -23.68065709 -23.690563 0.004952955692 0.0006308861644 0.0006038725031 7.233701492e-06
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38 2 -23.68339393 -23.690207 0.003406537062 0.001116384932 0.00107369735 1.7428873e-05
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39 2 -23.68371008 -23.689285 0.002787458777 0.0009201854956 0.000890013483 1.081370765e-05
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40 2 -23.68346034 -23.689768 0.003153829492 0.001118468991 0.001080249045 1.561263459e-05
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41 2 -23.68226028 -23.68968 0.003709857935 0.0009056805416 0.0008680034562 1.294226157e-05
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42 2 -23.68261525 -23.690074 0.003729373373 0.001434313248 0.001373818765 2.36431085e-05
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43 2 -23.6847112 -23.688108 0.001698398384 0.0006578004864 0.0006336134468 7.710526622e-06
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44 2 -23.68406932 -23.689241 0.002585840324 0.0009210090641 0.0008880101351 1.143739606e-05
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45 2 -23.68386403 -23.68952 0.002827982917 0.000916748852 0.0008860011287 1.070580077e-05
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46 2 -23.68526333 -23.686278 0.0005073343457 0.0006658873064 0.0006406777661 8.368568053e-06
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47 2 -23.67631317 -23.690097 0.00689191386 0.0008723081634 0.0008410160522 1.077008667e-05
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48 2 -23.67837072 -23.690811 0.006220141187 0.0008799687222 0.0008500070588 1.05636395e-05
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49 2 -23.6798349 -23.690266 0.005215550801 0.001090220444 0.001044322747 1.874654056e-05
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50 2 -23.68211557 -23.690597 0.004240714403 0.001104089135 0.001050833003 2.174236884e-05
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51 2 -23.68052309 -23.690673 0.005074956119 0.00063018399 0.0006038907186 7.629836622e-06
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52 2 -23.68187368 -23.690551 0.004338660801 0.0009009015657 0.0008590064028 1.44077412e-05
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53 2 -23.68193367 -23.690693 0.004379664813 0.0008999859846 0.0008590110593 1.470647306e-05
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54 2 -23.68099077 -23.69021 0.00460961465 0.0008986014474 0.0008730051546 9.195535229e-06
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55 2 -23.68428236 -23.688943 0.00233031893 0.0009218654104 0.0008800306813 1.575086426e-05
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56 2 -23.6784425 -23.690136 0.005846749725 0.0006229280954 0.000593996633 8.165009154e-06
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57 2 -23.68495917 -23.687444 0.001242417003 0.0009334481799 0.000903059245 1.245966453e-05
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58 2 -23.68365009 -23.689801 0.003075456125 0.0009146886954 0.0008740011442 1.379068305e-05
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59 2 -23.68150295 -23.690408 0.004452522737 8.676768103e-07 0 3.240680395e-07
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60 2 -23.68117699 -23.690362 0.004592505251 0.0006335685121 0.0006067503605 9.151648825e-06
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61 2 -23.67231322 -23.688881 0.008283890301 0.0008552029724 0.0008250054545 1.060296134e-05
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62 2 -23.67915432 -23.690515 0.005680340879 0.001532433703 0.001475779794 2.029966808e-05
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63 2 -23.67788653 -23.690551 0.006332236265 0.0006218059606 0.0005996599036 7.059370924e-06
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64 2 -23.68318178 -23.689487 0.003152611755 0.000646013289 0.0006194384554 7.306539334e-06
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65 2 -23.68342432 -23.68986 0.003217837547 0.0009128387116 0.0008860124153 1.006332338e-05
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66 2 -23.6837959 -23.689288 0.002746050453 0.001450141568 0.001396479144 1.634580603e-05
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67 2 -23.67702679 -23.690457 0.006715103555 0.0006177094734 0.0005939831647 6.846259256e-06
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68 2 -23.67554712 -23.689792 0.007122439698 0.0008684321435 0.0008340587509 1.370859171e-05
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69 2 -23.67585869 -23.690006 0.007073652955 0.0006135944989 0.0005897694465 7.837788496e-06
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70 2 -23.67775881 -23.690571 0.006406095835 0.0006197498869 0.0005939781141 7.16826388e-06
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71 2 -23.682719 -23.690213 0.00374699973 0.001110554283 0.001084315452 1.071521176e-05
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72 2 -23.67872575 -23.690617 0.005945623746 0.0006240186466 0.0006024682564 6.38720267e-06
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73 2 -23.68233435 -23.689761 0.003713323885 0.0009081454003 0.0008790688255 1.176613146e-05
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74 2 -23.6767524 -23.69027 0.006758799335 7.17691406e-07 0 2.12574415e-07
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75 2 -23.68166576 -23.690599 0.004466618296 0.0006366113443 0.0006137752031 6.341505337e-06
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76 2 -23.67999716 -23.69061 0.005306420531 9.68297633e-07 0 3.952489818e-07
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77 2 -23.68010535 -23.690603 0.005248822829 0.0008909316284 0.0008590331775 1.209838544e-05
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78 2 -23.6849063 -23.687908 0.001500848005 0.0009326791409 0.0009010105438 1.159175175e-05
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79 2 -23.67952847 -23.690688 0.005579764805 0.0008876851925 0.0008470064935 1.373179005e-05
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80 2 -23.68317941 -23.689988 0.003404294699 0.0006441846419 0.0006194465272 7.196144075e-06
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81 2 -23.68323768 -23.689613 0.003187660629 0.0009115392712 0.0008740732235 1.494790081e-05
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82 2 -23.68183236 -23.690678 0.004422819221 0.0006364078337 0.0006123757017 7.224859322e-06
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83 2 -23.68198087 -23.69017 0.004094565491 0.0009027683695 0.0008750051428 9.384211416e-06
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84 2 -23.68485189 -23.687892 0.001520056975 0.001140506689 0.001112070142 1.160933803e-05
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85 2 -23.68273005 -23.690132 0.003700976108 0.0009071538362 0.000868018433 1.454415811e-05
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86 2 -23.6801996 -23.690843 0.005321697702 0.0006294962317 0.0006081134763 5.673202092e-06
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87 2 -23.67959883 -23.690598 0.005499584052 0.001257399028 0.001217674833 1.196246195e-05
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88 2 -23.67871455 -23.690656 0.005970724707 0.0006241805738 0.0006024765556 6.895067849e-06
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89 2 -23.67886885 -23.690254 0.005692577258 0.001083056067 0.001043496047 1.615532345e-05
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90 2 -23.67963601 -23.690694 0.005528993783 0.0006263875608 0.0006010740387 7.903537073e-06
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91 2 -23.6820432 -23.690097 0.004026900268 0.0009027574441 0.0008730234819 1.123481118e-05
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92 2 -23.68477903 -23.688402 0.001811484714 0.0006565952458 0.000632180354 7.524679904e-06
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93 2 -23.68426766 -23.688669 0.00220066818 0.001131884115 0.001092474256 1.608896952e-05
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94 2 -23.68019583 -23.690538 0.005171086529 0.000890921444 0.0008610145179 1.0067272e-05
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95 2 -23.68291968 -23.689722 0.003401161855 0.0006455664034 0.0006251287867 7.046464181e-06
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96 2 -23.67897279 -23.690581 0.005804103895 7.440744002e-07 0 2.351667861e-07
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97 2 -23.68410215 -23.688755 0.002326422803 0.0006510215457 0.0006251143895 8.030696504e-06
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98 2 -23.67369769 -23.689312 0.007807155296 0.0008603705074 0.0008290597083 1.275509629e-05
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99 2 -23.68490808 -23.687388 0.001239959792 0.001144248929 0.001120237475 9.804227974e-06
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100 2 -23.68176512 -23.690664 0.004449439603 0.000635755004 0.0006109402589 6.039082606e-06
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101 2 -23.67452536 -23.68941 0.007442320842 0.0006109707494 0.0005883553348 7.479344567e-06
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102 2 -23.68323253 -23.690035 0.003401236238 0.0009114851251 0.0008810062429 1.060038223e-05
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103 2 -23.67586857 -23.690015 0.007073216366 0.0008691580575 0.0008450195264 9.413577364e-06
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104 2 -23.67858056 -23.690752 0.006085720229 0.0006235474066 0.0005996415596 6.797602647e-06
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105 2 -23.68299432 -23.689825 0.003415340986 0.000912109266 0.0008800215906 1.101720766e-05
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106 2 -23.67878042 -23.690562 0.005890787964 0.0008835102887 0.0008560011682 9.575577109e-06
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107 2 -23.6787625 -23.690622 0.005929750654 0.0008821088662 0.0008390017878 1.484154277e-05
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108 2 -23.6843614 -23.688764 0.002201301943 0.0009237282565 0.0008910185183 1.209460613e-05
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109 2 -23.68342409 -23.690011 0.003293455807 0.0006455203571 0.0006194287691 6.989025708e-06
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110 2 -23.68477972 -23.687696 0.001458139458 0.001141797429 0.001087589996 2.213653691e-05
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111 2 -23.67979746 -23.691019 0.005610771924 0.000887459373 0.0008540035129 1.130858252e-05
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112 2 -23.68441734 -23.689025 0.002303829391 6.714174643e-07 0 2.64476136e-07
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113 2 -23.68210546 -23.689952 0.003923271926 7.375812229e-07 0 2.877101079e-07
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114 2 -23.67937342 -23.69061 0.005618289442 0.0008858347755 0.0008580011655 9.722685841e-06
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115 2 -23.68101018 -23.690595 0.00479240779 0.0008941992502 0.0008680069124 9.370874929e-06
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116 2 -23.67745486 -23.690231 0.006388070591 0.0006184384288 0.0005925892338 8.312418523e-06
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117 2 -23.67811452 -23.690469 0.006177239476 0.0008788046752 0.0008500294113 1.135289585e-05
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118 2 -23.68280972 -23.690482 0.003836138569 0.0009064559094 0.0008740102974 1.179519195e-05
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119 2 -23.67445046 -23.689613 0.007581267809 0.0008635816867 0.0008320192305 1.187361442e-05
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120 2 -23.68503234 -23.687426 0.001196830092 0.001144005891 0.00109577735 1.970497022e-05
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121 2 -23.68304123 -23.689562 0.003260385131 0.0006464166332 0.0006265237426 6.301726958e-06
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122 2 -23.68136426 -23.6904 0.004517869631 4.267895573e-07 0 1.730266592e-07
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123 2 -23.67844921 -23.690561 0.006055897319 0.0006225018068 0.0005982273815 6.582397275e-06
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124 2 -23.6729401 -23.689107 0.008083450113 0.0008575379755 0.0008180073349 1.391602952e-05
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125 2 -23.68125436 -23.690145 0.004445318601 0.0008995456518 0.0008740766557 1.085109318e-05
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126 2 -23.67779557 -23.690482 0.006343216567 0.0006205800413 0.0005939983165 8.129412153e-06
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127 2 -23.68320023 -23.689864 0.003331887172 0.0009128887553 0.0008860124153 9.977737117e-06
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# Elastic_FCC.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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128 4 -46.44941938 -46.437936 0.002870844761 0.0007059505299 0.001265949446 0.00015753512
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129 4 -46.45314528 -46.438504 0.003660319384 0.0007168985926 0.001492549497 0.0002042264843
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130 4 -46.44682076 -46.436378 0.002610690695 0.0004860981401 0.000810592376 0.0001109193285
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131 4 -46.45355379 -46.441551 0.003000696661 0.0008594099685 0.001283675193 0.0001241247211
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132 4 -46.42401968 -46.416957 0.001765670797 0.0007451662367 0.001186145859 0.0001212780517
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133 4 -46.45075505 -46.440495 0.002565013351 0.0007246800672 0.001212440514 0.0001129408763
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134 4 -46.45010223 -46.437972 0.003032557862 0.001112412647 0.002358226452 0.0003178539099
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135 4 -46.46241821 -46.44586 0.004139552251 0.001073811853 0.002033949852 0.0002714150855
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136 4 -46.44739559 -46.435744 0.002912897637 0.000836666936 0.001690849491 0.0002714270216
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137 4 -46.4523452 -46.438209 0.003534048848 0.0007011638302 0.001160049999 0.0001103010397
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138 4 -46.4363952 -46.42629 0.002526299848 0.0004829889629 0.0005297018029 1.496927505e-05
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139 4 -46.45463652 -46.443301 0.002833880627 0.0008550496854 0.001818421568 0.0002405038806
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140 4 -46.45132386 -46.439002 0.003080464442 0.0009776437861 0.001416973535 0.0001150987721
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141 4 -46.44219405 -46.432438 0.002439011477 0.0008916562501 0.001010469198 5.904351586e-05
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142 4 -46.41838032 -46.412654 0.001431579987 0.0010993863 0.001801959766 0.0001913311795
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143 4 -46.4559234 -46.443231 0.003173099863 0.000693171764 0.001691590967 0.0002107572108
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144 4 -46.44135997 -46.431513 0.00246174256 0.001144597176 0.001680544852 0.000134527056
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145 4 -46.44453731 -46.435608 0.002232326587 0.000708147203 0.0009593039143 5.897537819e-05
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146 4 -46.45126272 -46.437689 0.003393430108 0.0007229338868 0.001217708504 0.0001424744454
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147 4 -46.43749637 -46.428447 0.002262343461 0.000867864778 0.002060081552 0.0003087196311
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148 4 -46.44290244 -46.432255 0.002661859759 0.0005285309655 0.0006274201144 5.646789254e-05
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149 4 -46.45479908 -46.442315 0.003121020503 0.0008613398466 0.002424436842 0.0004118852638
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150 4 -46.44914734 -46.436613 0.003133584645 0.0004829935645 0.0005321240457 3.906904105e-05
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151 4 -46.44089705 -46.430825 0.002518012549 0.0007516390172 0.001399987143 0.0001679984852
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152 4 -46.44330901 -46.43312 0.00254725315 0.0004849740605 0.0007272771136 6.331929133e-05
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153 4 -46.44514051 -46.434347 0.002698376669 0.0007119851359 0.001284451634 0.0001587305532
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154 4 -46.43963781 -46.430573 0.002266203069 0.0007257899252 0.001315746176 0.0001430589001
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155 4 -46.46201464 -46.445665 0.004087409527 0.0008319923513 0.00180789159 0.0002729994765
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156 4 -46.44734366 -46.435898 0.002861415813 0.0007089367454 0.001869300939 0.0002655935653
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157 4 -46.45276249 -46.442107 0.00266387249 0.0005069910971 0.0006020930161 3.20520355e-05
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158 4 -46.44683257 -46.434432 0.003100143413 0.0008347024895 0.001092982159 9.517247601e-05
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159 4 -46.45030335 -46.436308 0.003498837613 0.0009913871577 0.001839150891 0.0002491232931
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160 4 -46.43241704 -46.423938 0.002119761079 0.0007728068249 0.001463463016 0.0001991772421
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161 4 -46.43696425 -46.428115 0.002212311818 0.00053870665 0.0008584497656 9.335923008e-05
|
|
162 4 -46.43547575 -46.4269 0.002143937505 0.001005360471 0.001845719914 0.0002452373891
|
|
163 4 -46.43185012 -46.421142 0.00267702962 0.0009126886905 0.001309150106 9.42214433e-05
|
|
164 4 -46.44102793 -46.432233 0.002198732833 0.0006930676639 0.0007253109678 2.446546274e-05
|
|
165 4 -46.4409267 -46.429408 0.002879674598 0.0007160454031 0.001068327665 9.398920173e-05
|
|
166 4 -46.45969531 -46.445145 0.003637578484 0.0008295265543 0.001776038288 0.0002424181695
|
|
167 4 -46.44578831 -46.435868 0.002480078052 0.001003141912 0.002376074704 0.0003903232469
|
|
168 4 -46.4515449 -46.439663 0.002970475101 0.0004754947243 0.001119403413 0.0001158361217
|
|
169 4 -46.43606533 -46.428287 0.001944581853 0.001032677572 0.001277000392 7.06282882e-05
|
|
170 4 -46.43233196 -46.424584 0.001936989505 0.0005466185851 0.0008032957114 5.904555943e-05
|
|
171 4 -46.41876088 -46.413045 0.001428968864 0.0008981113609 0.001248322074 7.402047369e-05
|
|
172 4 -46.4459263 -46.436994 0.002233075881 0.0008463264526 0.001331939188 0.0001692945037
|
|
173 4 -46.45734621 -46.443604 0.003435551694 0.0007005851741 0.001177046303 0.0001229937398
|
|
174 4 -46.45312683 -46.439718 0.003352206896 6.681200933e-07 0 1.773821474e-07
|
|
175 4 -46.4491848 -46.435527 0.003414449078 0.0008657925684 0.0009338393866 5.636202203e-05
|
|
176 4 -46.44514188 -46.434787 0.002588719045 0.0008849577595 0.00117329195 7.007851432e-05
|
|
177 4 -46.4478512 -46.434929 0.003230550392 0.001002499982 0.001349491756 8.897715846e-05
|
|
178 4 -46.43668063 -46.426499 0.00254540846 0.000909211393 0.001248937949 9.236934533e-05
|
|
179 4 -46.44928974 -46.437025 0.003066186097 0.0006791254433 0.000938418883 7.462555911e-05
|
|
180 4 -46.43879791 -46.428937 0.002465228717 0.0008989419379 0.001286352984 0.0001091979451
|
|
181 4 -46.45410746 -46.442516 0.002897864964 0.0005036271468 0.00094855469 0.0001419816918
|
|
182 4 -46.44055 -46.428736 0.002953500016 0.0007535697284 0.001424321593 0.0001692032775
|
|
183 4 -46.44425961 -46.433359 0.002725151518 0.0008908886599 0.001276381604 0.0001037443139
|
|
184 4 -46.45257082 -46.438799 0.003442953838 0.0006854672722 0.0008186940821 3.693276522e-05
|
|
185 4 -46.45476657 -46.441993 0.00319339158 0.0007001709018 0.001887735151 0.0002673183552
|
|
186 4 -46.44945545 -46.439033 0.002605611816 0.0006781466232 0.000821568013 5.231575671e-05
|
|
187 4 -46.44853154 -46.436967 0.002891134417 0.0008575233166 0.001482323514 0.0001809139906
|
|
188 4 -46.43754325 -46.427245 0.00257456279 0.0008765266522 0.001293885621 0.0001015395282
|
|
189 4 -46.45130193 -46.438046 0.003313982343 0.0009900587004 0.001627288542 0.0001753079777
|
|
190 4 -46.42806567 -46.420083 0.00199566711 0.001157695089 0.002395244873 0.0003659906404
|
|
191 4 -46.46059499 -46.445247 0.003836996763 0.000686903943 0.001219330964 0.0001280837509
|
|
192 4 -46.45902579 -46.446044 0.00324544629 0.0006819062404 0.001305329077 0.000140550769
|
|
193 4 -46.44720763 -46.434472 0.003183906689 0.0007033250477 0.0008323340675 6.714689461e-05
|
|
194 4 -46.45647748 -46.44458 0.002974368931 0.0004969729185 0.0009744208536 8.595926856e-05
|
|
195 4 -46.45401292 -46.441776 0.003059228989 0.0008612512308 0.001339231869 0.0001399814315
|
|
196 4 -46.44930185 -46.436389 0.003228213244 0.001003477088 0.001786741168 0.0002041191492
|
|
197 4 -46.4598619 -46.446416 0.003361473938 0.0004885941795 0.0006588778339 6.59825347e-05
|
|
198 4 -46.4657034 -46.449806 0.003974350205 0.0009395124361 0.002135055034 0.000314714744
|
|
199 4 -46.43461847 -46.427189 0.001857366392 0.0007681988806 0.001050788276 7.240029091e-05
|
|
200 4 -46.43616012 -46.427857 0.00207578122 0.0007642483909 0.001487666629 0.0001834035067
|
|
201 4 -46.45574261 -46.44004 0.003925651324 0.0005000785634 0.000757202747 5.818589897e-05
|
|
202 4 -46.44835283 -46.437214 0.002784706453 0.0007072954332 0.001505586265 0.0001800441741
|
|
203 4 -46.43161552 -46.422628 0.00224688037 0.0007344706183 0.001601713458 0.0002616141458
|
|
204 4 -46.45731095 -46.443535 0.003443986875 0.0009771773679 0.001590304373 0.0001702045789
|
|
205 4 -46.45140866 -46.439922 0.00287166457 0.0008658042114 0.001530493385 0.0001536448957
|
|
206 4 -46.44956963 -46.437675 0.002973657 0.001119442335 0.002440246094 0.0004076005012
|
|
207 4 -46.45838298 -46.445558 0.00320624419 0.0006753640566 0.00113392416 0.0001202434069
|
|
208 4 -46.45126804 -46.439106 0.003040510602 0.0009894136079 0.001830731002 0.0002463350325
|
|
209 4 -46.45824711 -46.443073 0.003793527027 0.0004749402983 0.0005766870902 2.881139601e-05
|
|
210 4 -46.45358102 -46.4397 0.003470254254 0.0006954516383 0.001204174406 0.0001161305053
|
|
211 4 -46.44815606 -46.436374 0.00294551524 0.0007321360345 0.001461656594 0.0002287561804
|
|
212 4 -46.43662352 -46.426557 0.002516629948 0.0007296580068 0.001359624213 0.000125670243
|
|
213 4 -46.44481234 -46.434009 0.002700835367 0.0008676631097 0.001391131194 0.0001548295668
|
|
214 4 -46.44728685 -46.436262 0.002756212022 0.001112453226 0.002503347159 0.0003218078061
|
|
215 4 -46.44409607 -46.434505 0.002397768187 0.0008656177171 0.001041637173 5.025622441e-05
|
|
216 4 -46.45092746 -46.438768 0.003039863876 0.0008453593918 0.001098285027 8.722900382e-05
|
|
217 4 -46.45107994 -46.440254 0.002706483806 0.0004882485971 0.0006069892915 5.841297746e-05
|
|
218 4 -46.43457248 -46.42286 0.002928119017 0.0004966701748 0.0007365242698 7.580604626e-05
|
|
219 4 -46.42603852 -46.418078 0.001990131114 0.001048972503 0.002028412187 0.0002481860698
|
|
220 4 -46.45342317 -46.440513 0.003227542908 0.000699582774 0.001158189967 0.0001378524557
|
|
221 4 -46.41575494 -46.409824 0.001482734483 0.0007527978177 0.001759573812 0.0002392918993
|
|
222 4 -46.45492584 -46.440329 0.003649209519 0.0005005573599 0.0009534044263 0.0001069299099
|
|
223 4 -46.44997363 -46.43773 0.00306090858 0.0006817503274 0.000926180328 7.406594152e-05
|
|
224 4 -46.42531399 -46.416525 0.002197246596 0.0005574124183 0.0007573664899 5.999083862e-05
|
|
225 4 -46.45383419 -46.440293 0.00338529711 0.0006952778751 0.0007725386722 1.896791e-05
|
|
226 4 -46.45276775 -46.43839 0.003594438259 0.0005074067464 0.0005612022808 1.704849813e-05
|
|
227 4 -46.45371473 -46.438916 0.003699681544 0.0006927906889 0.001650878554 0.00021608412
|
|
# GSF_110.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
228 24 -278.7394483 -279.068761 0.01372136367 2.284609691 1.756353161 0.04751025178
|
|
229 24 -279.9014792 -279.784296 0.004882634301 0.9481136393 0.9057668891 0.02409144897
|
|
230 24 -279.9930346 -279.901657 0.003807399636 0.279397582 0.001565946359 0.01127822147
|
|
231 24 -279.6325452 -279.584238 0.002012801298 1.573381636 1.035572248 0.05514579536
|
|
232 24 -279.9014817 -279.784283 0.004883277923 0.9481032696 0.9056396189 0.02412042489
|
|
233 24 -279.1808013 -279.302158 0.005056530987 2.389118819 1.771965137 0.06278114714
|
|
234 24 -279.5890686 -279.55564 0.001392858267 1.951064774 1.405626506 0.0537291548
|
|
235 24 -279.0100891 -279.246939 0.009868744695 1.576103354 0.4813964151 0.08186316519
|
|
236 24 -279.1808052 -279.302157 0.005056323767 2.389116647 1.771953347 0.06278160885
|
|
237 24 -279.0102376 -279.246935 0.009862393498 1.575285671 0.4809484798 0.08192552358
|
|
238 24 -279.9930002 -279.896025 0.004040632216 0.2807267721 0.01060549839 0.01126086938
|
|
239 24 -279.6328052 -279.584237 0.002023673126 1.572278677 1.035836121 0.05511223623
|
|
240 24 -278.8607501 -279.124427 0.01098653807 2.385274709 1.809545887 0.06238817031
|
|
241 24 -279.2919059 -279.379366 0.003644169875 1.778967242 0.8982692706 0.07654340632
|
|
242 24 -279.2918491 -279.37937 0.003646705394 1.778930319 0.898081355 0.07655044254
|
|
243 24 -278.8607478 -279.124427 0.0109866318 2.38527426 1.809523374 0.06238403375
|
|
244 24 -279.9930346 -279.901657 0.003807399638 0.2793975802 0.001570374478 0.01127760271
|
|
245 24 -279.9061139 -279.79264 0.004728080765 0.8363547129 0.8392614852 0.02424521168
|
|
246 24 -279.9930002 -279.896025 0.004040632214 0.280726774 0.01060243293 0.01126132299
|
|
247 24 -278.8969699 -279.206496 0.01289691914 1.389133183 0.005326518563 0.06646589315
|
|
248 24 -279.589073 -279.55564 0.001393043156 1.951056888 1.4056319 0.05372827821
|
|
249 24 -279.9061247 -279.79264 0.004728530956 0.8363685573 0.8392625708 0.02424752332
|
|
# GSF_112.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
250 30 -345.1450219 -345.175835 0.00102710201 2.717319507 1.057395322 0.1392038604
|
|
251 30 -346.8222185 -346.361714 0.01535015138 1.63223735 1.220284939 0.1010630802
|
|
252 30 -346.3071027 -345.795524 0.01705262467 2.436246618 2.112860875 0.1171593408
|
|
253 30 -344.8860137 -345.164602 0.009286276292 3.314778772 1.765832199 0.1575967754
|
|
254 30 -346.967613 -346.593523 0.01246966674 1.328225123 0.01148867129 0.0867336502
|
|
255 30 -346.7947215 -346.396186 0.01328451624 1.743707929 0.9954683928 0.09785709742
|
|
256 30 -345.0963509 -345.319406 0.007435170113 3.75512652 1.772040852 0.1804899161
|
|
257 30 -345.6488034 -345.594794 0.001800312194 3.429960184 1.516014157 0.1669272521
|
|
258 30 -346.2857189 -345.98566 0.01000196269 2.707665595 1.406252265 0.1355673484
|
|
259 30 -345.7073698 -345.383994 0.01077919414 2.464237777 0.963574308 0.1337791268
|
|
260 30 -346.9672413 -346.582564 0.0128225778 1.328996612 0.0126740587 0.08673654748
|
|
261 30 -345.3320821 -345.452139 0.004001895001 4.516038352 2.787719406 0.1519621201
|
|
262 30 -346.9676198 -346.593523 0.01246989429 1.328209435 0.01148834 0.08673288206
|
|
263 30 -345.5947013 -345.281949 0.01042507708 2.924115016 1.873142686 0.1300207772
|
|
264 30 -346.1583459 -345.928661 0.007656162776 3.427695977 2.100874472 0.1329994171
|
|
265 30 -344.6852468 -345.111657 0.0142136744 4.880436587 3.358068319 0.1517799706
|
|
266 30 -346.8149416 -346.367123 0.01492728666 1.700993876 1.335797131 0.1013860192
|
|
267 30 -346.9671913 -346.582565 0.01282087653 1.328984685 0.01254743735 0.08673752915
|
|
268 30 -344.5298816 -344.91356 0.01278928057 4.310110663 3.441834403 0.129385201
|
|
269 30 -346.3482193 -345.836703 0.01705054386 2.178096016 1.608769148 0.1177899816
|
|
270 30 -344.9148119 -344.984307 0.002316502588 3.519866142 2.542628782 0.122054942
|
|
271 30 -346.7854625 -346.393931 0.01305105071 1.941977327 1.211680725 0.09899560111
|
|
# Liquid.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
272 100 -1104.74438 -1105.601723 0.008573429205 31.15937695 31.39853886 0.5823254414
|
|
273 100 -1098.996344 -1099.673012 0.006766680268 34.32632724 32.03167218 0.6352150939
|
|
274 100 -1123.749901 -1121.31506 0.02434840842 23.69893263 20.81076453 0.4839981406
|
|
# Surface.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
275 24 -279.9930005 -279.911828 0.003382185713 0.2807270427 0.002753093533 0.01162915239
|
|
276 48 -551.0944517 -555.359452 0.08885417361 6.531048693 0.003020630398 0.1946214819
|
|
277 40 -458.2093418 -459.216162 0.02517050621 5.604002003 5.0461364 0.1096924872
|
|
278 40 -459.8569274 -461.144076 0.03217871397 2.687848612 0.005582740008 0.08164260538
|
|
279 24 -279.896271 -279.635146 0.01088020901 1.236335059 1.288799837 0.008642248364
|
|
280 30 -346.9676134 -346.592525 0.0125029468 1.328224335 0.008446203407 0.08667751971
|
|
281 30 -345.8876968 -345.744506 0.004773028224 3.991628213 3.124961367 0.08608541838
|
|
# Volume_A15.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
282 8 -66.46730818 -66.990732 0.06542797708 4.995034662e-15 0 8.273908179e-16
|
|
283 8 -72.67688678 -72.957807 0.03511502792 1.595285974e-14 0 2.868582108e-15
|
|
284 8 -94.20689135 -94.145745 0.007643293569 1.369954562e-14 0 2.071514045e-15
|
|
285 8 -94.43959931 -94.554682 0.01438533645 4.783609282e-15 0 7.331864199e-16
|
|
286 8 -79.39843481 -79.438363 0.004991023793 1.151737276e-14 0 1.937107882e-15
|
|
287 8 -69.38881649 -69.627817 0.02987506376 4.228527515e-15 0 7.199825227e-16
|
|
288 8 -83.05446756 -82.604907 0.05619507032 5.411276291e-15 0 8.138744308e-16
|
|
289 8 14.36913962 14.89048 0.0651675472 5.157466919e-14 0 7.706671672e-15
|
|
290 8 -94.13370639 -94.367599 0.02923657602 1.683119833e-14 0 2.567167355e-15
|
|
291 8 -89.38604871 -89.248227 0.01722771325 4.977199781e-15 0 7.390644809e-16
|
|
292 8 -87.49613315 -87.211997 0.03551701909 9.952338837e-15 0 1.316510558e-15
|
|
293 8 -93.42132543 -93.66897 0.03095557141 2.8562518e-15 0 4.642256667e-16
|
|
294 8 -8.052202006 -7.989166 0.007879500768 8.174634396e-14 0 1.240473427e-14
|
|
295 8 -85.37693467 -84.982834 0.04926258433 2.831311053e-15 0 5.157911135e-16
|
|
296 8 -92.37316601 -92.536373 0.02040087413 2.100002905e-14 0 3.36854387e-15
|
|
297 8 -26.57148801 -26.77612 0.02557899887 4.634989537e-14 0 7.01926838e-15
|
|
298 8 -77.90862144 -77.544107 0.04556430478 8.230827327e-15 0 1.117198059e-15
|
|
299 8 -80.55559422 -80.114217 0.0551721519 8.779457449e-15 0 1.115933156e-15
|
|
300 8 -41.83480737 -42.143041 0.03852920382 2.922898526e-14 0 4.818527239e-15
|
|
301 8 -91.02064653 -91.040671 0.002503058593 4.602852652e-15 0 7.778789187e-16
|
|
302 8 -84.76860696 -84.499231 0.03367199521 3.497631141e-14 0 6.588805022e-15
|
|
303 8 -60.71230661 -61.825173 0.1391082987 1.530720138e-14 0 2.761896614e-15
|
|
304 8 -91.58119533 -91.156873 0.05304029108 3.262241541e-15 0 5.122674565e-16
|
|
305 8 -54.28632784 -54.658744 0.04655202024 9.354138792e-14 0 1.631806886e-14
|
|
306 8 -72.29250988 -72.277255 0.001906859504 2.205457868e-15 0 3.904573424e-16
|
|
307 8 -75.14362522 -74.923334 0.02753640308 3.701535352e-15 0 6.225037124e-16
|
|
308 8 -64.41770167 -64.798066 0.04754554182 1.127764265e-14 0 1.802811372e-15
|
|
309 8 -93.30049446 -93.048342 0.03151905797 7.681702715e-15 0 1.381866773e-15
|
|
310 8 -63.56337379 -64.38702 0.1029557758 4.650514189e-15 0 7.119955667e-16
|
|
311 8 -88.81213089 -88.352871 0.05740748614 1.06022414e-14 0 1.834397796e-15
|
|
# Volume_BCC.xyz
|
|
config # atoms energy DFT energy energy error force DFT force force error
|
|
312 2 -16.38921524 -16.763625 0.1872048792 1.091415444e-15 0 3.538835891e-16
|
|
313 2 16.19624649 16.314145 0.05894925735 1.173445822e-13 0 4.623327184e-14
|
|
314 2 -21.24230445 -21.209071 0.0166167252 3.58522766e-15 0 1.320703051e-15
|
|
315 2 -15.80560305 -15.780524 0.01253952506 2.124997331e-14 0 8.053381457e-15
|
|
316 2 -19.05541566 -19.002205 0.02660533035 6.075933654e-15 0 2.014708381e-15
|
|
317 2 -22.67415824 -22.620568 0.02679512237 1.10144969e-15 0 3.6429193e-16
|
|
318 2 4.042473605 4.096885 0.02720569762 1.990243398e-14 0 6.927329081e-15
|
|
319 2 56.21038668 56.26276 0.02618665979 2.330055887e-13 0 7.460626361e-14
|
|
320 2 -22.55810417 -22.585113 0.01350441546 3.090418514e-15 0 1.128726742e-15
|
|
321 2 -21.75997641 -21.795501 0.0177622946 1.233796996e-15 0 3.885780586e-16
|
|
322 2 33.30762745 33.110078 0.09877472401 3.266445465e-14 0 1.196323133e-14
|
|
323 2 -20.82156898 -20.885998 0.03221450902 1.524284057e-15 0 5.181040782e-16
|
|
324 2 -23.55238606 -23.601336 0.02447496979 1.337109936e-15 0 4.861878767e-16
|
|
325 2 -23.17147422 -23.207313 0.01791939183 1.137777477e-15 0 3.423019966e-16
|
|
326 2 -19.78175681 -19.898089 0.05816609282 4.65469206e-15 0 1.88622266e-15
|
|
327 2 -23.45028364 -23.405474 0.02240481792 9.704285623e-16 0 2.486436982e-16
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328 2 -4.653024677 -4.781324 0.06414966149 5.862363435e-15 0 2.087450583e-15
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329 2 -18.67535879 -18.864936 0.09478860351 8.772694032e-16 0 3.191891196e-16
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330 2 -17.53441811 -17.813086 0.1393339454 9.231597914e-16 0 3.307539428e-16
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|
331 2 -11.04838015 -11.197201 0.07441042436 7.148644112e-15 0 2.102484853e-15
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332 2 -23.68490966 -23.696705 0.005897672108 1.154186372e-15 0 3.700743415e-16
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# Volume_FCC.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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333 4 -19.13347922 -19.075994 0.01437130614 6.826739108e-15 0 1.496343558e-15
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334 4 -35.26070621 -34.873619 0.09677180221 1.160828265e-15 0 2.631177972e-16
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|
335 4 -43.93366453 -43.950003 0.0040846187 1.409628014e-15 0 3.303202619e-16
|
|
336 4 -41.03690481 -40.991909 0.01124895326 4.635916538e-15 0 1.162084029e-15
|
|
337 4 -43.42242783 -43.453929 0.007875292488 2.318093505e-14 0 6.673450437e-15
|
|
338 4 -42.67380781 -42.686077 0.003067297971 1.361177999e-15 0 2.956980725e-16
|
|
339 4 -33.58853812 -33.224653 0.09097127959 5.518847642e-16 0 1.08275657e-16
|
|
340 4 -27.01163658 -26.862709 0.03723189534 4.704368988e-15 0 9.857137632e-16
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|
341 4 -25.59009147 -25.519883 0.01755211774 1.130986493e-15 0 2.856511324e-16
|
|
342 4 3.441881801 3.463071 0.005297299864 1.989984038e-14 0 4.603297678e-15
|
|
343 4 -31.90721821 -31.59595 0.07781705319 1.323470098e-15 0 3.293083399e-16
|
|
344 4 -45.06026255 -45.100466 0.01005086184 2.919646617e-15 0 6.914582488e-16
|
|
345 4 -46.03951745 -46.052258 0.003185137115 1.11931478e-15 0 2.630997272e-16
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|
346 4 -30.24296845 -30.001189 0.06044486315 7.064926245e-16 0 1.594499995e-16
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|
347 4 -22.95808404 -22.8504 0.02692101106 5.437085264e-16 0 1.259842924e-16
|
|
348 4 -9.129806462 -9.164691 0.008721134552 1.523379766e-14 0 3.544907423e-15
|
|
349 4 -24.21762174 -24.150343 0.01681968425 4.254990621e-16 0 7.777343584e-17
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|
350 4 -46.44757243 -46.426795 0.00519435833 1.723920676e-15 0 4.706883031e-16
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|
351 4 -28.62071021 -28.451145 0.04239130145 5.542529259e-15 0 1.58199553e-15
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|
352 4 40.31514224 40.341566 0.006605938954 4.828176926e-14 0 9.961761651e-15
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|
353 4 19.51200512 19.617912 0.02647671976 4.8417352e-14 0 1.10333971e-14
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|
354 4 -27.06317232 -26.954384 0.02719707904 1.225579373e-15 0 2.795796002e-16
|
|
355 4 -46.36817163 -46.323696 0.01111890855 3.349394815e-15 0 8.662052557e-16
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|
356 4 -45.87280132 -45.828947 0.01096358026 1.389391137e-15 0 2.723515857e-16
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|
357 4 -38.47137851 -38.16029 0.07777212715 3.37383202e-15 0 7.929131888e-16
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|
358 4 -33.06764734 -32.919741 0.03697658594 1.702490143e-14 0 4.757190012e-15
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|
359 4 -41.34512954 -41.272675 0.01811363569 7.698716677e-15 0 2.185584432e-15
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|
360 4 -39.95828656 -39.753322 0.051241139 7.845705938e-16 0 2.019362391e-16
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|
361 4 -37.66196899 -37.547435 0.02863349691 3.873442429e-15 0 9.326307088e-16
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|
362 4 -36.8970807 -36.52595 0.09278267608 1.508722078e-15 0 3.701466217e-16
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|
363 4 -45.03333642 -45.016087 0.004312354579 1.937613906e-15 0 4.039014493e-16
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